656186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 7 26 8 27 11 15 20 15 7 13 24 8 9 10 11 12 14 13 15 12 16 17 18 25 19 28 29 30 31 19 32 33 21 34 35 22 36 37 23 38 39 40 41 42 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 9 3 1 8 2 7 10 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 3.7183 6.1454 5.6151 7.8327 7.3003 4.837 4.5274 5.3364 3.7183 6.1391 5.0274 4.0274 5.8311 2.7029 7.0907 3.3424 6.4189 2 2.3219 8.7842 9.5262 10.4778 11.2198 4.4734 2.5182 3.7832 6.0806 3.5408 5.9173 6.7833 6.9204 1.394 1.9088 9.2735 8.4941 9.037 9.8164 10.9671 10.1877 10.8042 11.6798 11.6355 -0.8853 0.878 2.0503 -0.6592 0.989 -1.2422 -0.2975 0.2902 0.2902 -0.2961 1.2413 1.2413 -1.2413 0.058 0.0112 2.026 -2.0503 0.8267 1.8173 -0.3518 -1.0222 -0.7149 -1.3853 -1.7444 -0.5338 -1.5019 1.4946 2.6134 -2.4148 -2.5519 -1.6859 0.6954 2.2797 0.029 0.1961 -1.4031 -1.5702 -0.334 -0.1669 -1.8453 -1.8009 -0.9252 3 3 8 8 8 8 8 8 7 8 9 9 12 14 16 18 1 2 12 14 16 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000182000000300000000000100060010000001E00100800000C4CA19802320882C006008802A4D24802820000240000088801400CC90B263E80B51186710865F00199B9C7FFFCF6CE80000000001000000000000000200001A0000D280000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylic acid butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl 3<I>a</I>,8<I>b</I>-dihydroxy-2-methyl-4-oxo-1<I>H</I>-indeno[1,2-b]pyrrole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl 3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl 2-methyl-3a,8b-bis(oxidanyl)-4-oxidanylidene-1H-indeno[1,2-b]pyrrole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3a,8b-dihydroxy-4-keto-2-methyl-1H-indeno[1,2-b]pyrrole-3-carboxylic acid butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,18,21-22H,3-4,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MIQWYWWCDGGBGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.12632271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC(=O)C1=C(NC2(C1(C(=O)C3=CC=CC=C32)O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC(=O)C1=C(NC2(C1(C(=O)C3=CC=CC=C32)O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.12632271 23 2 0 2 0 0 0 0 1 3